PubChemLite - Schembl6445385 (C27H28FN5O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NNC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H28FN5O6/c1-27(2,3)39-26(38)31-30-23(35)17-9-10-19(28)20-18(15-29-21(17)20)22(34)25(37)33-13-11-32(12-14-33)24(36)16-7-5-4-6-8-16/h4-10,15,29H,11-14H2,1-3H3,(H,30,35)(H,31,38)

InChIKey

MUTJTVOWFIZDGU-UHFFFAOYSA-N

Compound name

tert-butyl N-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbonyl]amino]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	538.20961	222.4
[M+Na]+	560.19155	223.9
[M-H]-	536.19505	226.5
[M+NH4]+	555.23615	223.9
[M+K]+	576.16549	221.0
[M+H-H2O]+	520.19959	211.5
[M+HCOO]-	582.20053	232.2
[M+CH3COO]-	596.21618	248.4
[M+Na-2H]-	558.17700	220.0
[M]+	537.20178	220.1
[M]-	537.20288	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.20961

222.4

[M+Na]+

560.19155

223.9

[M-H]-

536.19505

226.5

[M+NH4]+

555.23615

223.9

[M+K]+

576.16549

221.0

[M+H-H2O]+

520.19959

211.5

[M+HCOO]-

582.20053

232.2

[M+CH3COO]-

596.21618

248.4

[M+Na-2H]-

558.17700

220.0

[M]+

537.20178

220.1

[M]-

537.20288

220.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6445385

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe